2-[(3-chloro-4-hydroxyphenyl)methyl]-8-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 789366
• 分子式: C20H25ClN2O4
• 平均质量: 392.8765
• 单一同位素质量: 392.15028497
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1ccc(c(c1)Cl)O)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C20H25ClN2O4/c21-15-9-13(1-4-17(15)24)11-23-12-20(10-16(23)19(26)27)5-7-22(8-6-20)18(25)14-2-3-14/h1,4,9,14,16,24H,2-3,5-8,10-12H2,(H,26,27)
• InChIKey: LMECMQZKBYSOMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chloro-4-hydroxyphenyl)methyl]-8-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-[(3-chloro-4-hydroxyphenyl)methyl]-8-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(3-chloro-4-hydroxybenzyl)-8-(cyclopropylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3052188
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.42642775
• LogD (pH = 7.4): -0.56188583
• Log P: -0.42512074
• 摩尔折射率: 101.8223 cm^3
• 极化性: 39.716236 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -4.66
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4